| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337479
Max Phase: Preclinical
Molecular Formula: C21H32N3O4P
Molecular Weight: 421.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCP(=O)(O)C1=CC[C@H](NC(=O)CCCNC(=O)c2ccccc2NC)C1
Standard InChI: InChI=1S/C21H32N3O4P/c1-3-4-14-29(27,28)17-12-11-16(15-17)24-20(25)10-7-13-23-21(26)18-8-5-6-9-19(18)22-2/h5-6,8-9,12,16,22H,3-4,7,10-11,13-15H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t16-/m0/s1
Standard InChI Key: JHPVWXMXBMZOOX-INIZCTEOSA-N
Associated Targets(Human)
GABA receptor rho-1 subunit 233 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.48 | Molecular Weight (Monoisotopic): 421.2130 | AlogP: 3.47 | #Rotatable Bonds: 11 |
| Polar Surface Area: 107.53 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 2.70 | CX LogP: 0.97 | CX LogD: -1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: -0.62 |
References
| 1. Gavande N, Kim HL, Doddareddy MR, Johnston GA, Chebib M, Hanrahan JR.. (2013) Design, Synthesis, and Pharmacological Evaluation of Fluorescent and Biotinylated Antagonists of ρ1 GABAC Receptors., 4 (4): [PMID:24900684] [10.1021/ml300476v] |
Source
Source(1):